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PUBCHEM-ZINC05542955

 MMsINC code: MMs03302607
Type: Neutral
Formula: C17H16ClN3O7
SMILES:   Clc1ccc(cc1)C=1NC(=O)N(C(=O)C=1C#N)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C17H16ClN3O7/c18-8-3-1-7(2-4-8)11-9(5-19)15(26)21(17(27)20-11)16-14(25)13(24)12(23)10(6-22)28-16/h1-4,10,12-14,16,22-25H,6H2,(H,20,27)/t10-,12+,13+,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=187.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.782 g/mol  logS: -2.85706  SlogP: -1.07362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128794  Sterimol/B1: 3.22769  Sterimol/B2: 4.89129  Sterimol/B3: 4.97981
  Sterimol/B4: 5.81682  Sterimol/L: 16.3965 
 
 Surface and Volume Properties
  Accessible surface: 589.702  Positive charged surface: 342.051  Negative charged surface: 247.651  Volume: 327.375
  Hydrophobic surface: 306.473  Hydrophilic surface: 283.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.